carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium

C19H16ClCrNO3 — CID 10916215

IUPACcarbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium
SMILESC=CC[C@H](Nc1ccccc1)c1ccccc1Cl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C16H16ClN.3CO.Cr/c1-2-8-16(14-11-6-7-12-15(14)17)18-13-9-4-3-5-10-13;3*1-2;/h2-7,9-12,16,18H,1,8H2;;;;/t16-;;;;/m0..../s1
InChIKeyJZKJBVGTFBGWNR-FXAGWRDUSA-N
MW393.79 g/mol
LogP4.95
Rot. Bonds5

About carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium

carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium (PubChem CID 10916215) has the molecular formula C19H16ClCrNO3 and a molecular weight of 393.79 g/mol. Its IUPAC name is carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium.

Molecular Properties

Compound Namecarbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium
PubChem CID10916215
Molecular FormulaC19H16ClCrNO3
Molecular Weight393.79 g/mol
Exact Mass393.02
IUPAC Namecarbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium
SMILESC=CC[C@H](Nc1ccccc1)c1ccccc1Cl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C16H16ClN.3CO.Cr/c1-2-8-16(14-11-6-7-12-15(14)17)18-13-9-4-3-5-10-13;3*1-2;/h2-7,9-12,16,18H,1,8H2;;;;/t16-;;;;/m0..../s1
InChIKeyJZKJBVGTFBGWNR-FXAGWRDUSA-N
XLogP4.95
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium?
The IUPAC name of carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium (CID 10916215) is carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium.
What is the SMILES notation for carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium?
The canonical SMILES for carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium is C=CC[C@H](Nc1ccccc1)c1ccccc1Cl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium?
The InChIKey is JZKJBVGTFBGWNR-FXAGWRDUSA-N. The full InChI is InChI=1S/C16H16ClN.3CO.Cr/c1-2-8-16(14-11-6-7-12-15(14)17)18-13-9-4-3-5-10-13;3*1-2;/h2-7,9-12,16,18H,1,8H2;;;;/t16-;;;;/m0..../s1.
What are the key properties of carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium?
carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium has a molecular weight of 393.79 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium is sourced from PubChem (CID 10916215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).